CID 20747026

Benzyl n-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamate

Structural Information

Molecular Formula
C14H18F3NO3
SMILES
CC(C)C(C(C(F)(F)F)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C14H18F3NO3/c1-9(2)11(12(19)14(15,16)17)18-13(20)21-8-10-6-4-3-5-7-10/h3-7,9,11-12,19H,8H2,1-2H3,(H,18,20)
InChIKey
SESFXBYSHTUGNX-UHFFFAOYSA-N
Compound name
benzyl N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

305.12387 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.13115 168.2
[M+Na]+ 328.11309 172.0
[M-H]- 304.11659 165.8
[M+NH4]+ 323.15769 181.6
[M+K]+ 344.08703 170.3
[M+H-H2O]+ 288.12113 159.1
[M+HCOO]- 350.12207 182.8
[M+CH3COO]- 364.13772 204.0
[M+Na-2H]- 326.09854 167.7
[M]+ 305.12332 164.0
[M]- 305.12442 164.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe